Interatomic potential parameterization using particle swarm optimization: Case study of glassy silica

被引:9
|
作者
Christensen, Rasmus [1 ]
Sorensen, Soren S. [1 ]
Liu, Han [2 ]
Li, Kevin [2 ]
Bauchy, Mathieu [2 ]
Smedskjaer, Morten M. [1 ]
机构
[1] Aalborg Univ, Dept Chem & Biosci, Aalborg, Denmark
[2] Univ Calif Los Angeles, Dept Civil & Environm Engn, Los Angeles, CA 90095 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2021年 / 154卷 / 13期
基金
美国国家科学基金会;
关键词
EMPIRICAL FORCEFIELDS; MOLECULAR-DYNAMICS; SIO2;
D O I
10.1063/5.0041183
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Classical molecular dynamics simulations of glassy materials rely on the availability of accurate yet computationally efficient interatomic force fields. The parameterization of new potentials remains challenging due to the non-convex nature of the accompanying optimization problem, which renders the traditional optimization methods inefficient or subject to bias. In this study, we present a new parameterization method based on particle swarm optimization (PSO), which is a stochastic population-based optimization method. Using glassy silica as a case study, we introduce two interatomic potentials using PSO, which are parameterized so as to match structural features obtained from ab initio simulations and experimental neutron diffraction data. We find that the PSO algorithm is highly efficient at searching for and identifying viable potential parameters that reproduce the structural features used as the target in the parameterization. The presented approach is very general and can be easily applied to other interatomic potential parameterization schemes.
引用
收藏
页数:12
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